(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C22H20F6O4 — CID 22808593

IUPAC(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESFC(F)(F)c1ccccc1CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F6O4/c23-21(24,25)15-7-3-1-5-13(15)9-29-17-11-31-20-18(12-32-19(17)20)30-10-14-6-2-4-8-16(14)22(26,27)28/h1-8,17-20H,9-12H2/t17-,18+,19-,20-/m1/s1
InChIKeySNVYNXIFTCUFAL-IYWMVGAKSA-N
MW462.39 g/mol
LogP4.99
Rot. Bonds6

About (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 22808593) has the molecular formula C22H20F6O4 and a molecular weight of 462.39 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID22808593
Molecular FormulaC22H20F6O4
Molecular Weight462.39 g/mol
Exact Mass462.13
IUPAC Name(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESFC(F)(F)c1ccccc1CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1C(F)(F)F
InChIInChI=1S/C22H20F6O4/c23-21(24,25)15-7-3-1-5-13(15)9-29-17-11-31-20-18(12-32-19(17)20)30-10-14-6-2-4-8-16(14)22(26,27)28/h1-8,17-20H,9-12H2/t17-,18+,19-,20-/m1/s1
InChIKeySNVYNXIFTCUFAL-IYWMVGAKSA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 22808593) is (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is FC(F)(F)c1ccccc1CO[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1C(F)(F)F.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is SNVYNXIFTCUFAL-IYWMVGAKSA-N. The full InChI is InChI=1S/C22H20F6O4/c23-21(24,25)15-7-3-1-5-13(15)9-29-17-11-31-20-18(12-32-19(17)20)30-10-14-6-2-4-8-16(14)22(26,27)28/h1-8,17-20H,9-12H2/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 462.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-bis[[2-(trifluoromethyl)phenyl]methoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 22808593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).